[(3R,5R)-1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 826883
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](C2)CO)c(nn(c1)CC)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cn(nc1C)CC
• InChI: InChI=1S/C18H30N4O2/c1-3-22-12-17(14(2)19-22)18(24)21-10-15(8-16(11-21)13-23)9-20-6-4-5-7-20/h12,15-16,23H,3-11,13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: JVDGAZGPOTUZPL-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [(3R*,5R*)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2889812
• LogD (pH = 7.4): -1.9906235
• Log P: 0.09188843
• Molar Refractivity: 107.1861 cm^3
• Polarizability: 36.295017 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.15
• LOG S: -2.82
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5